REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3iai_1_C DATA FIRST_RESID 4 DATA SEQUENCE HWRYGGDPXX XPWPRVSPAc AGRFQSPVDI RPQLAAFSPA LRPLELGFQL DATA SEQUENCE LPELRLRNNG HSVQLTLPPX XXGLEMALGX PGREYRALQL HLHWGAAGRP DATA SEQUENCE GSEHTVEGHR FPAEIHVVHL STXAFARVDE ALGRPGGLAV LAAFLEEPEE DATA SEQUENCE NSAYEQLLSR LEEIAEEGSE TQVPGLDISA LLPSDSRYFQ YEGSLTTPPc DATA SEQUENCE AQGVIWTVFN QTVMLSAKQL HTLDTLWGPX XXXGDSRLQL NFRATQPLNG DATA SEQUENCE RVIEASFP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.335 175.328 0.012 0.000 0.993 4 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 4 H CB 0.000 29.714 29.762 -0.079 0.000 1.292 5 W N 5.264 126.628 121.300 0.108 0.000 2.089 5 W HA 0.468 5.128 4.660 -0.000 0.000 0.355 5 W C -0.683 176.023 176.519 0.313 0.000 1.305 5 W CA -0.296 57.110 57.345 0.100 0.000 1.281 5 W CB 0.468 29.736 29.460 -0.320 0.000 1.183 5 W HN 0.819 nan 8.180 nan 0.000 0.604 6 R N 0.552 121.389 120.500 0.562 0.000 2.747 6 R HA 0.507 4.847 4.340 -0.000 0.000 0.272 6 R C -1.989 174.622 176.300 0.519 0.000 1.032 6 R CA -1.084 55.211 56.100 0.326 0.000 0.896 6 R CB 0.833 31.238 30.300 0.174 0.000 1.253 6 R HN 0.422 nan 8.270 nan 0.000 0.461 7 Y N -0.013 120.551 120.300 0.439 0.000 2.310 7 Y HA 0.438 4.988 4.550 -0.000 0.000 0.326 7 Y C 1.385 177.339 175.900 0.089 0.000 1.151 7 Y CA 0.687 58.954 58.100 0.277 0.000 1.195 7 Y CB 1.952 40.509 38.460 0.162 0.000 1.210 7 Y HN 0.970 nan 8.280 nan 0.000 0.483 8 G N 1.586 110.463 108.800 0.128 0.000 2.249 8 G HA2 0.064 4.024 3.960 -0.000 0.000 0.273 8 G HA3 0.064 4.024 3.960 -0.000 0.000 0.273 8 G C 0.131 175.056 174.900 0.041 0.000 1.036 8 G CA 0.274 45.392 45.100 0.030 0.000 0.824 8 G HN 1.364 nan 8.290 nan 0.000 0.504 9 G N -1.499 107.336 108.800 0.058 0.000 2.368 9 G HA2 0.518 4.478 3.960 -0.000 0.000 0.293 9 G HA3 0.518 4.478 3.960 -0.000 0.000 0.293 9 G C -0.850 174.116 174.900 0.110 0.000 1.467 9 G CA -0.184 44.958 45.100 0.069 0.000 0.804 9 G HN 0.186 nan 8.290 nan 0.000 0.535 10 D N 1.112 121.568 120.400 0.094 0.000 2.364 10 D HA 0.266 4.906 4.640 -0.000 0.000 0.236 10 D C -1.461 174.940 176.300 0.168 0.000 1.221 10 D CA 0.001 54.073 54.000 0.119 0.000 0.891 10 D CB 1.163 42.012 40.800 0.081 0.000 1.190 10 D HN 0.228 nan 8.370 nan 0.000 0.449 16 W N 1.632 122.912 121.300 -0.034 0.000 2.321 16 W HA -0.051 4.609 4.660 0.000 0.000 0.306 16 W C -1.026 175.445 176.519 -0.080 0.000 1.217 16 W CA 1.556 58.851 57.345 -0.083 0.000 1.257 16 W CB -2.202 27.175 29.460 -0.138 0.000 1.145 16 W HN 0.438 nan 8.180 nan 0.000 0.509 17 P HA -0.139 nan 4.420 nan 0.000 0.220 17 P C 1.723 179.048 177.300 0.041 0.000 1.148 17 P CA 1.714 64.856 63.100 0.071 0.000 0.803 17 P CB 0.001 31.731 31.700 0.050 0.000 0.782 18 R N -0.739 119.795 120.500 0.057 0.000 2.090 18 R HA 0.009 4.349 4.340 -0.000 0.000 0.228 18 R C 2.029 178.337 176.300 0.014 0.000 1.110 18 R CA 1.011 57.132 56.100 0.036 0.000 0.973 18 R CB -1.329 29.001 30.300 0.050 0.000 0.869 18 R HN 0.178 nan 8.270 nan 0.000 0.440 19 V N 0.052 119.970 119.914 0.008 0.000 2.358 19 V HA -0.076 4.044 4.120 -0.000 0.000 0.246 19 V C 1.065 177.105 176.094 -0.090 0.000 1.047 19 V CA 1.208 63.476 62.300 -0.054 0.000 1.035 19 V CB -0.138 31.611 31.823 -0.124 0.000 0.658 19 V HN 0.191 nan 8.190 nan 0.000 0.452 20 S N -1.740 113.908 115.700 -0.087 0.000 2.689 20 S HA 0.404 4.874 4.470 -0.000 0.000 0.274 20 S C -2.327 172.247 174.600 -0.043 0.000 1.176 20 S CA -0.871 57.277 58.200 -0.087 0.000 1.014 20 S CB 1.949 65.058 63.200 -0.152 0.000 1.071 20 S HN 0.010 nan 8.310 nan 0.000 0.478 21 P HA -0.077 nan 4.420 nan 0.000 0.217 21 P C 1.396 178.692 177.300 -0.006 0.000 1.148 21 P CA 1.574 64.669 63.100 -0.009 0.000 0.828 21 P CB 0.120 31.815 31.700 -0.008 0.000 0.783 22 A N -1.176 121.635 122.820 -0.016 0.000 2.076 22 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 22 A C 2.118 179.706 177.584 0.006 0.000 1.160 22 A CA 1.492 53.526 52.037 -0.005 0.000 0.653 22 A CB -1.837 17.154 19.000 -0.016 0.000 0.801 22 A HN 0.253 nan 8.150 nan 0.000 0.455 23 c N -1.112 117.490 118.600 0.003 0.000 2.466 23 c HA 0.262 4.832 4.570 -0.000 0.000 0.283 23 c C 2.340 176.463 174.090 0.055 0.000 1.472 23 c CA 0.563 56.923 56.329 0.053 0.000 1.765 23 c CB -1.466 41.111 42.510 0.112 0.000 1.724 23 c HN 0.674 nan 8.230 nan 0.000 0.560 24 A N 0.090 122.924 122.820 0.023 0.000 2.535 24 A HA 0.526 4.846 4.320 -0.000 0.000 0.273 24 A C 1.116 178.686 177.584 -0.022 0.000 1.267 24 A CA 0.327 52.364 52.037 0.000 0.000 0.940 24 A CB -0.319 18.680 19.000 -0.002 0.000 1.101 24 A HN 0.474 nan 8.150 nan 0.000 0.521 25 G N -0.761 108.033 108.800 -0.010 0.000 2.664 25 G HA2 0.244 4.204 3.960 -0.000 0.000 0.242 25 G HA3 0.244 4.204 3.960 -0.000 0.000 0.242 25 G C 0.713 175.546 174.900 -0.112 0.000 1.225 25 G CA -0.283 44.802 45.100 -0.026 0.000 0.849 25 G HN 0.447 nan 8.290 nan 0.000 0.581 26 R N -0.199 120.146 120.500 -0.259 0.000 2.193 26 R HA 0.085 4.425 4.340 -0.000 0.000 0.213 26 R C -0.051 175.799 176.300 -0.750 0.000 1.055 26 R CA 0.527 56.275 56.100 -0.586 0.000 0.995 26 R CB -0.062 29.694 30.300 -0.906 0.000 0.893 26 R HN 0.427 nan 8.270 nan 0.000 0.459 27 F N 1.577 121.557 119.950 0.050 0.000 2.449 27 F HA 0.372 4.899 4.527 -0.000 0.000 0.344 27 F C -0.127 175.732 175.800 0.099 0.000 1.180 27 F CA -0.922 57.124 58.000 0.077 0.000 1.209 27 F CB 0.928 39.981 39.000 0.089 0.000 1.440 27 F HN -0.184 nan 8.300 nan 0.000 0.526 28 Q N 0.558 120.460 119.800 0.169 0.000 2.194 28 Q HA 0.649 4.989 4.340 -0.000 0.000 0.245 28 Q C -0.410 175.674 176.000 0.139 0.000 0.993 28 Q CA -0.637 55.252 55.803 0.144 0.000 0.930 28 Q CB 2.291 31.072 28.738 0.071 0.000 1.238 28 Q HN 0.353 nan 8.270 nan 0.000 0.486 29 S N 1.123 116.870 115.700 0.079 0.000 2.599 29 S HA 0.645 5.115 4.470 -0.000 0.000 0.294 29 S C -2.434 172.073 174.600 -0.154 0.000 1.094 29 S CA -1.096 57.050 58.200 -0.090 0.000 0.931 29 S CB 2.163 65.191 63.200 -0.285 0.000 1.093 29 S HN 0.421 nan 8.310 nan 0.000 0.488 30 P HA 0.513 nan 4.420 nan 0.000 0.282 30 P C -0.921 176.158 177.300 -0.368 0.000 1.287 30 P CA -0.440 62.253 63.100 -0.678 0.000 0.792 30 P CB 0.695 31.852 31.700 -0.904 0.000 1.163 31 V N -3.966 115.738 119.914 -0.351 0.000 3.160 31 V HA 0.595 4.715 4.120 -0.000 0.000 0.310 31 V C -0.955 175.073 176.094 -0.111 0.000 1.181 31 V CA -1.051 61.124 62.300 -0.209 0.000 1.047 31 V CB 1.562 33.187 31.823 -0.330 0.000 1.068 31 V HN 0.412 nan 8.190 nan 0.000 0.441 32 D N 0.808 121.145 120.400 -0.105 0.000 2.249 32 D HA 0.496 5.136 4.640 -0.000 0.000 0.246 32 D C -0.460 175.777 176.300 -0.104 0.000 1.114 32 D CA -0.187 53.775 54.000 -0.064 0.000 0.854 32 D CB 0.921 41.684 40.800 -0.062 0.000 1.132 32 D HN 0.661 nan 8.370 nan 0.000 0.461 33 I N 4.422 124.935 120.570 -0.094 0.000 2.315 33 I HA 0.309 4.479 4.170 -0.000 0.000 0.291 33 I C 0.466 176.467 176.117 -0.194 0.000 1.006 33 I CA -0.644 60.523 61.300 -0.222 0.000 1.265 33 I CB 0.997 38.770 38.000 -0.378 0.000 1.387 33 I HN 0.173 nan 8.210 nan 0.000 0.475 34 R N 7.220 127.616 120.500 -0.173 0.000 2.278 34 R HA 0.272 4.612 4.340 -0.000 0.000 0.322 34 R C -1.943 174.302 176.300 -0.091 0.000 1.058 34 R CA -1.553 54.488 56.100 -0.098 0.000 0.991 34 R CB 0.987 31.251 30.300 -0.060 0.000 1.140 34 R HN 0.343 nan 8.270 nan 0.000 0.518 35 P HA -0.267 nan 4.420 nan 0.000 0.218 35 P C 1.025 178.378 177.300 0.089 0.000 1.154 35 P CA 1.299 64.458 63.100 0.097 0.000 0.872 35 P CB 0.340 32.175 31.700 0.225 0.000 0.790 36 Q N -1.108 118.721 119.800 0.048 0.000 2.226 36 Q HA -0.036 4.304 4.340 -0.000 0.000 0.204 36 Q C 1.966 177.979 176.000 0.021 0.000 0.975 36 Q CA 1.113 56.936 55.803 0.033 0.000 0.866 36 Q CB -0.676 28.076 28.738 0.022 0.000 0.915 36 Q HN 0.402 nan 8.270 nan 0.000 0.440 37 L N 0.035 121.264 121.223 0.009 0.000 2.592 37 L HA 0.265 4.605 4.340 -0.000 0.000 0.227 37 L C 0.688 177.566 176.870 0.014 0.000 1.127 37 L CA -0.425 54.418 54.840 0.005 0.000 0.884 37 L CB -0.083 41.970 42.059 -0.011 0.000 1.065 37 L HN -0.101 nan 8.230 nan 0.000 0.457 38 A N 0.893 123.733 122.820 0.033 0.000 2.388 38 A HA 0.620 4.940 4.320 -0.000 0.000 0.257 38 A C 0.378 177.998 177.584 0.060 0.000 1.095 38 A CA -0.165 51.914 52.037 0.071 0.000 0.791 38 A CB 0.412 19.521 19.000 0.183 0.000 1.029 38 A HN 0.219 nan 8.150 nan 0.000 0.489 39 A N 2.273 125.131 122.820 0.063 0.000 2.302 39 A HA 0.504 4.824 4.320 -0.000 0.000 0.295 39 A C -0.107 177.518 177.584 0.068 0.000 1.235 39 A CA -0.467 51.603 52.037 0.054 0.000 0.876 39 A CB -0.261 18.758 19.000 0.031 0.000 1.133 39 A HN 1.052 nan 8.150 nan 0.000 0.533 40 F N 3.634 123.526 119.950 -0.096 0.000 2.571 40 F HA 0.256 4.783 4.527 -0.000 0.000 0.384 40 F C 0.148 175.894 175.800 -0.091 0.000 1.058 40 F CA 0.326 58.242 58.000 -0.140 0.000 1.200 40 F CB 0.528 39.455 39.000 -0.122 0.000 1.077 40 F HN 0.416 nan 8.300 nan 0.000 0.558 41 S N 8.178 123.640 115.700 -0.397 0.000 2.532 41 S HA 0.225 4.695 4.470 -0.000 0.000 0.256 41 S C -1.831 172.428 174.600 -0.568 0.000 1.298 41 S CA -0.939 56.992 58.200 -0.449 0.000 1.166 41 S CB 1.375 64.469 63.200 -0.177 0.000 1.022 41 S HN 0.537 nan 8.310 nan 0.000 0.480 42 P HA -0.119 nan 4.420 nan 0.000 0.220 42 P C 1.187 178.359 177.300 -0.213 0.000 1.144 42 P CA 0.730 63.515 63.100 -0.525 0.000 0.800 42 P CB 0.135 31.557 31.700 -0.462 0.000 0.772 43 A N -1.123 121.588 122.820 -0.182 0.000 2.167 43 A HA -0.010 4.310 4.320 -0.000 0.000 0.214 43 A C 1.014 178.577 177.584 -0.036 0.000 1.151 43 A CA 0.310 52.296 52.037 -0.085 0.000 0.735 43 A CB -0.972 17.986 19.000 -0.070 0.000 0.802 43 A HN 0.142 nan 8.150 nan 0.000 0.467 44 L N 2.187 123.381 121.223 -0.047 0.000 2.407 44 L HA 0.193 4.533 4.340 -0.000 0.000 0.282 44 L C 0.876 177.777 176.870 0.052 0.000 1.110 44 L CA -0.416 54.441 54.840 0.030 0.000 0.863 44 L CB 0.071 42.107 42.059 -0.038 0.000 1.207 44 L HN 0.509 nan 8.230 nan 0.000 0.454 45 R N 4.060 124.626 120.500 0.110 0.000 2.553 45 R HA 0.607 4.947 4.340 -0.000 0.000 0.263 45 R C -2.593 173.821 176.300 0.189 0.000 1.066 45 R CA -1.894 54.269 56.100 0.105 0.000 1.135 45 R CB -0.127 30.213 30.300 0.068 0.000 1.148 45 R HN 0.167 nan 8.270 nan 0.000 0.558 46 P HA -0.009 nan 4.420 nan 0.000 0.265 46 P C -0.584 176.781 177.300 0.109 0.000 1.193 46 P CA 0.094 63.295 63.100 0.168 0.000 0.765 46 P CB 0.402 32.160 31.700 0.096 0.000 0.823 47 L N 2.766 124.030 121.223 0.068 0.000 2.461 47 L HA 0.121 4.461 4.340 -0.000 0.000 0.272 47 L C 0.951 177.793 176.870 -0.046 0.000 1.197 47 L CA 0.480 55.272 54.840 -0.080 0.000 0.836 47 L CB 0.011 41.943 42.059 -0.213 0.000 1.105 47 L HN 0.345 nan 8.230 nan 0.000 0.477 48 E N 3.397 123.559 120.200 -0.064 0.000 2.165 48 E HA 0.572 4.922 4.350 -0.000 0.000 0.266 48 E C -1.352 175.200 176.600 -0.080 0.000 0.889 48 E CA -0.714 55.658 56.400 -0.046 0.000 0.756 48 E CB 2.164 31.860 29.700 -0.006 0.000 1.131 48 E HN 0.232 nan 8.360 nan 0.000 0.411 49 L N 0.392 121.530 121.223 -0.142 0.000 2.354 49 L HA 0.460 4.799 4.340 -0.000 0.000 0.264 49 L C 1.252 178.065 176.870 -0.096 0.000 1.008 49 L CA -0.173 54.497 54.840 -0.283 0.000 0.819 49 L CB 1.640 43.187 42.059 -0.855 0.000 1.339 49 L HN 0.756 nan 8.230 nan 0.000 0.420 50 G N 0.411 109.358 108.800 0.246 0.000 2.271 50 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.283 50 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.283 50 G C 0.872 175.874 174.900 0.169 0.000 1.002 50 G CA 1.335 46.537 45.100 0.170 0.000 0.701 50 G HN 0.476 nan 8.290 nan 0.000 0.528 51 F N 0.351 120.314 119.950 0.021 0.000 2.558 51 F HA 0.161 4.688 4.527 0.000 0.000 0.298 51 F C 2.055 177.856 175.800 0.001 0.000 1.119 51 F CA 0.844 58.853 58.000 0.014 0.000 1.451 51 F CB 0.177 39.191 39.000 0.023 0.000 1.091 51 F HN 0.297 nan 8.300 nan 0.000 0.563 52 Q N 1.773 121.671 119.800 0.162 0.000 2.678 52 Q HA 0.233 4.573 4.340 -0.000 0.000 0.222 52 Q C 0.130 176.155 176.000 0.041 0.000 1.281 52 Q CA -0.137 55.717 55.803 0.084 0.000 0.994 52 Q CB 0.286 29.064 28.738 0.067 0.000 1.452 52 Q HN 0.359 nan 8.270 nan 0.000 0.570 53 L N 0.681 121.915 121.223 0.018 0.000 2.671 53 L HA 0.214 4.554 4.340 -0.000 0.000 0.188 53 L C 0.876 177.745 176.870 -0.002 0.000 1.165 53 L CA -0.824 54.013 54.840 -0.005 0.000 0.926 53 L CB 0.020 42.061 42.059 -0.029 0.000 1.664 53 L HN 0.441 nan 8.230 nan 0.000 0.512 54 L N 0.838 122.057 121.223 -0.007 0.000 2.654 54 L HA -0.097 4.243 4.340 -0.000 0.000 0.309 54 L C -1.285 175.580 176.870 -0.009 0.000 1.267 54 L CA -0.837 53.999 54.840 -0.007 0.000 0.866 54 L CB -1.000 41.056 42.059 -0.005 0.000 1.108 54 L HN 0.588 nan 8.230 nan 0.000 0.516 55 P HA 0.235 nan 4.420 nan 0.000 0.274 55 P C -0.589 176.704 177.300 -0.012 0.000 1.256 55 P CA -0.621 62.473 63.100 -0.010 0.000 0.795 55 P CB 0.686 32.379 31.700 -0.011 0.000 1.038 56 E N -0.401 119.793 120.200 -0.010 0.000 2.369 56 E HA 0.329 4.679 4.350 -0.000 0.000 0.255 56 E C -0.622 175.971 176.600 -0.013 0.000 1.172 56 E CA -0.575 55.819 56.400 -0.010 0.000 0.932 56 E CB 0.403 30.099 29.700 -0.006 0.000 1.040 56 E HN 0.234 nan 8.360 nan 0.000 0.454 57 L N 0.845 122.061 121.223 -0.013 0.000 2.354 57 L HA 0.366 4.706 4.340 -0.000 0.000 0.269 57 L C 0.078 176.946 176.870 -0.004 0.000 1.005 57 L CA -0.437 54.395 54.840 -0.013 0.000 0.819 57 L CB 1.409 43.455 42.059 -0.022 0.000 1.311 57 L HN 0.340 nan 8.230 nan 0.000 0.423 58 R N 1.985 122.485 120.500 0.000 0.000 2.298 58 R HA 0.534 4.874 4.340 -0.000 0.000 0.310 58 R C -1.338 174.972 176.300 0.017 0.000 1.068 58 R CA -0.524 55.581 56.100 0.009 0.000 0.957 58 R CB 0.600 30.907 30.300 0.012 0.000 1.003 58 R HN 0.540 nan 8.270 nan 0.000 0.454 59 L N 4.771 126.007 121.223 0.022 0.000 2.325 59 L HA 0.501 4.841 4.340 -0.000 0.000 0.281 59 L C -0.940 175.954 176.870 0.041 0.000 1.004 59 L CA -0.297 54.562 54.840 0.033 0.000 0.823 59 L CB 1.390 43.464 42.059 0.026 0.000 1.236 59 L HN 0.710 nan 8.230 nan 0.000 0.415 60 R N 3.136 123.670 120.500 0.057 0.000 2.686 60 R HA 0.478 4.818 4.340 -0.000 0.000 0.283 60 R C -1.161 175.185 176.300 0.076 0.000 0.978 60 R CA -0.724 55.410 56.100 0.058 0.000 0.897 60 R CB 1.342 31.672 30.300 0.050 0.000 1.192 60 R HN 0.672 nan 8.270 nan 0.000 0.457 61 N N 2.581 121.320 118.700 0.066 0.000 2.500 61 N HA 0.033 4.773 4.740 -0.000 0.000 0.236 61 N C -0.760 174.774 175.510 0.039 0.000 1.022 61 N CA -0.496 52.600 53.050 0.076 0.000 0.935 61 N CB 0.816 39.348 38.487 0.076 0.000 1.147 61 N HN 0.706 nan 8.380 nan 0.000 0.512 62 N N 2.831 121.555 118.700 0.040 0.000 2.314 62 N HA 0.181 4.921 4.740 -0.000 0.000 0.200 62 N C 1.124 176.530 175.510 -0.173 0.000 1.135 62 N CA 0.307 53.352 53.050 -0.008 0.000 0.835 62 N CB 0.251 38.785 38.487 0.078 0.000 0.989 62 N HN 0.603 nan 8.380 nan 0.000 0.478 63 G N 0.007 108.689 108.800 -0.196 0.000 2.284 63 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.230 63 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.230 63 G C 0.663 175.243 174.900 -0.534 0.000 1.021 63 G CA 0.457 45.297 45.100 -0.433 0.000 0.619 63 G HN 0.602 nan 8.290 nan 0.000 0.510 64 H N -0.177 118.855 119.070 -0.063 0.000 3.046 64 H HA 0.671 5.227 4.556 -0.000 0.000 0.262 64 H C 0.893 176.243 175.328 0.036 0.000 1.044 64 H CA 0.786 56.865 56.048 0.052 0.000 1.209 64 H CB 1.110 30.922 29.762 0.084 0.000 1.507 64 H HN 0.577 nan 8.280 nan 0.000 0.507 65 S N -0.445 115.335 115.700 0.133 0.000 2.663 65 S HA 0.297 4.767 4.470 -0.000 0.000 0.264 65 S C -1.937 172.828 174.600 0.276 0.000 1.112 65 S CA -0.558 57.727 58.200 0.141 0.000 0.823 65 S CB 0.677 63.902 63.200 0.042 0.000 1.111 65 S HN 0.036 nan 8.310 nan 0.000 0.476 66 V N 2.632 122.778 119.914 0.387 0.000 2.370 66 V HA 0.733 4.853 4.120 -0.000 0.000 0.283 66 V C -0.545 175.692 176.094 0.238 0.000 1.023 66 V CA -0.021 62.436 62.300 0.262 0.000 0.857 66 V CB 0.994 32.945 31.823 0.214 0.000 0.985 66 V HN 0.866 nan 8.190 nan 0.000 0.443 67 Q N 4.935 124.842 119.800 0.178 0.000 2.333 67 Q HA 0.588 4.928 4.340 -0.000 0.000 0.267 67 Q C -1.657 174.413 176.000 0.117 0.000 1.012 67 Q CA -0.860 55.049 55.803 0.178 0.000 0.824 67 Q CB 2.051 30.881 28.738 0.154 0.000 1.290 67 Q HN 0.824 nan 8.270 nan 0.000 0.449 68 L N 3.407 124.693 121.223 0.105 0.000 2.287 68 L HA 0.465 4.805 4.340 -0.000 0.000 0.287 68 L C -0.882 176.010 176.870 0.035 0.000 1.022 68 L CA 0.157 55.029 54.840 0.053 0.000 0.814 68 L CB 1.815 43.892 42.059 0.030 0.000 1.217 68 L HN 0.610 nan 8.230 nan 0.000 0.420 69 T N 6.473 121.039 114.554 0.019 0.000 2.761 69 T HA 0.414 4.764 4.350 -0.000 0.000 0.296 69 T C 0.100 174.782 174.700 -0.030 0.000 0.934 69 T CA -0.074 62.027 62.100 0.002 0.000 1.091 69 T CB 0.067 68.938 68.868 0.005 0.000 0.896 69 T HN 0.416 nan 8.240 nan 0.000 0.515 70 L N 6.463 127.652 121.223 -0.056 0.000 2.325 70 L HA 0.497 4.837 4.340 -0.000 0.000 0.279 70 L C -1.569 175.246 176.870 -0.092 0.000 1.054 70 L CA -2.122 52.657 54.840 -0.102 0.000 0.804 70 L CB 1.022 42.979 42.059 -0.169 0.000 1.200 70 L HN 0.424 nan 8.230 nan 0.000 0.436 71 P HA 0.421 nan 4.420 nan 0.000 0.279 71 P C -2.708 174.541 177.300 -0.085 0.000 1.276 71 P CA -1.515 61.540 63.100 -0.075 0.000 0.801 71 P CB 0.143 31.805 31.700 -0.064 0.000 1.127 77 L N 3.233 124.388 121.223 -0.114 0.000 2.334 77 L HA 0.440 4.779 4.340 -0.000 0.000 0.286 77 L C 0.055 176.983 176.870 0.098 0.000 1.108 77 L CA -0.031 54.680 54.840 -0.214 0.000 0.875 77 L CB 0.606 42.185 42.059 -0.801 0.000 1.246 77 L HN 0.167 nan 8.230 nan 0.000 0.439 78 E N 3.655 124.007 120.200 0.254 0.000 2.249 78 E HA 0.524 4.874 4.350 -0.000 0.000 0.280 78 E C -0.333 176.485 176.600 0.363 0.000 1.016 78 E CA -0.489 56.071 56.400 0.267 0.000 0.830 78 E CB 1.953 31.750 29.700 0.161 0.000 1.081 78 E HN 0.305 nan 8.360 nan 0.000 0.395 79 M N 2.033 121.817 119.600 0.306 0.000 2.446 79 M HA 0.605 5.085 4.480 -0.000 0.000 0.294 79 M C -2.016 174.362 176.300 0.129 0.000 1.158 79 M CA -0.615 54.793 55.300 0.180 0.000 0.899 79 M CB 2.114 34.782 32.600 0.112 0.000 1.687 79 M HN 0.585 nan 8.290 nan 0.000 0.455 80 A N 4.625 127.470 122.820 0.041 0.000 2.356 80 A HA 0.647 4.967 4.320 -0.000 0.000 0.310 80 A C -0.221 177.348 177.584 -0.026 0.000 1.075 80 A CA -0.570 51.503 52.037 0.061 0.000 0.746 80 A CB 1.211 20.241 19.000 0.049 0.000 1.221 80 A HN 0.986 nan 8.150 nan 0.000 0.443 81 L N 1.673 122.893 121.223 -0.004 0.000 2.477 81 L HA 0.362 4.702 4.340 -0.000 0.000 0.220 81 L C 1.192 178.055 176.870 -0.011 0.000 1.106 81 L CA 0.946 55.731 54.840 -0.092 0.000 0.851 81 L CB 0.123 42.110 42.059 -0.119 0.000 0.994 81 L HN 0.898 nan 8.230 nan 0.000 0.462 85 G N 1.934 110.741 108.800 0.011 0.000 2.155 85 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 85 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 85 G C 0.164 175.061 174.900 -0.005 0.000 0.983 85 G CA 0.217 45.316 45.100 -0.001 0.000 0.676 85 G HN 0.640 nan 8.290 nan 0.000 0.528 86 R N 0.723 121.237 120.500 0.024 0.000 2.664 86 R HA 0.384 4.724 4.340 -0.000 0.000 0.281 86 R C -0.185 176.174 176.300 0.098 0.000 1.383 86 R CA -0.371 55.759 56.100 0.050 0.000 1.563 86 R CB 0.746 31.112 30.300 0.110 0.000 1.131 86 R HN 0.475 nan 8.270 nan 0.000 0.599 87 E N 1.068 121.250 120.200 -0.031 0.000 2.248 87 E HA 0.354 4.704 4.350 -0.000 0.000 0.272 87 E C -0.905 175.581 176.600 -0.189 0.000 1.008 87 E CA -0.514 55.893 56.400 0.012 0.000 0.856 87 E CB 1.401 31.103 29.700 0.003 0.000 1.120 87 E HN 0.187 nan 8.360 nan 0.000 0.397 88 Y N -0.193 120.133 120.300 0.043 0.000 2.638 88 Y HA 0.433 4.983 4.550 -0.000 0.000 0.339 88 Y C -0.413 175.577 175.900 0.149 0.000 1.084 88 Y CA -1.150 57.002 58.100 0.087 0.000 1.068 88 Y CB 1.646 40.143 38.460 0.062 0.000 1.294 88 Y HN 0.412 nan 8.280 nan 0.000 0.480 89 R N 0.758 121.455 120.500 0.329 0.000 2.628 89 R HA 0.936 5.276 4.340 -0.000 0.000 0.288 89 R C -1.376 175.022 176.300 0.163 0.000 0.980 89 R CA -1.121 55.111 56.100 0.219 0.000 0.891 89 R CB 1.897 32.254 30.300 0.095 0.000 1.188 89 R HN 0.691 nan 8.270 nan 0.000 0.450 90 A N 3.414 126.228 122.820 -0.011 0.000 2.425 90 A HA 0.341 4.661 4.320 -0.000 0.000 0.249 90 A C 0.533 177.984 177.584 -0.222 0.000 1.084 90 A CA -0.614 51.192 52.037 -0.385 0.000 0.781 90 A CB 0.269 18.942 19.000 -0.545 0.000 1.019 90 A HN 0.884 nan 8.150 nan 0.000 0.490 91 L N 0.007 121.111 121.223 -0.199 0.000 2.445 91 L HA 0.213 4.553 4.340 -0.000 0.000 0.207 91 L C 0.684 177.510 176.870 -0.073 0.000 1.053 91 L CA 0.425 55.210 54.840 -0.092 0.000 0.841 91 L CB -0.095 41.942 42.059 -0.037 0.000 1.074 91 L HN 0.968 nan 8.230 nan 0.000 0.479 92 Q N 0.319 120.080 119.800 -0.065 0.000 2.756 92 Q HA 0.609 4.949 4.340 -0.000 0.000 0.295 92 Q C -1.416 174.608 176.000 0.040 0.000 0.903 92 Q CA -0.929 54.877 55.803 0.005 0.000 0.768 92 Q CB 1.727 30.509 28.738 0.075 0.000 1.472 92 Q HN -0.002 nan 8.270 nan 0.000 0.416 93 L N -2.207 119.069 121.223 0.089 0.000 2.393 93 L HA 0.944 5.284 4.340 -0.000 0.000 0.260 93 L C -0.839 176.133 176.870 0.170 0.000 1.002 93 L CA -0.459 54.430 54.840 0.082 0.000 0.818 93 L CB 2.273 44.356 42.059 0.041 0.000 1.369 93 L HN 0.966 nan 8.230 nan 0.000 0.412 94 H N 0.107 119.276 119.070 0.165 0.000 2.918 94 H HA 0.824 5.380 4.556 0.000 0.000 0.303 94 H C -1.845 173.565 175.328 0.138 0.000 1.380 94 H CA -0.958 55.178 56.048 0.146 0.000 1.134 94 H CB 1.515 31.352 29.762 0.124 0.000 1.842 94 H HN 0.626 nan 8.280 nan 0.000 0.533 95 L N 0.408 121.772 121.223 0.235 0.000 2.327 95 L HA 0.461 4.801 4.340 -0.000 0.000 0.258 95 L C -0.483 176.351 176.870 -0.061 0.000 1.024 95 L CA -0.671 54.286 54.840 0.196 0.000 0.825 95 L CB 2.052 44.376 42.059 0.441 0.000 1.386 95 L HN 0.605 nan 8.230 nan 0.000 0.417 96 H N -0.193 118.998 119.070 0.202 0.000 2.667 96 H HA 0.511 5.067 4.556 -0.000 0.000 0.353 96 H C -1.542 173.896 175.328 0.184 0.000 1.072 96 H CA -0.634 55.408 56.048 -0.010 0.000 1.214 96 H CB 2.010 31.791 29.762 0.032 0.000 1.600 96 H HN 0.721 nan 8.280 nan 0.000 0.527 97 W N 1.643 123.065 121.300 0.203 0.000 3.003 97 W HA 0.685 5.345 4.660 -0.000 0.000 0.362 97 W C -0.240 176.382 176.519 0.172 0.000 1.213 97 W CA -1.006 56.417 57.345 0.130 0.000 1.157 97 W CB 0.253 29.752 29.460 0.063 0.000 1.493 97 W HN 0.622 nan 8.180 nan 0.000 0.589 98 G N 0.204 109.251 108.800 0.412 0.000 3.374 98 G HA2 0.757 4.717 3.960 -0.000 0.000 0.200 98 G HA3 0.757 4.717 3.960 -0.000 0.000 0.200 98 G C -0.809 174.271 174.900 0.300 0.000 1.801 98 G CA 0.029 45.319 45.100 0.316 0.000 0.842 98 G HN 1.348 nan 8.290 nan 0.000 0.688 99 A N -2.310 120.620 122.820 0.183 0.000 2.493 99 A HA 0.752 5.072 4.320 -0.000 0.000 0.300 99 A C -0.321 177.304 177.584 0.068 0.000 1.152 99 A CA 0.152 52.257 52.037 0.113 0.000 0.643 99 A CB 0.150 19.207 19.000 0.096 0.000 1.316 99 A HN 2.033 nan 8.150 nan 0.000 0.469 100 A N -0.361 122.485 122.820 0.044 0.000 2.563 100 A HA 0.467 4.787 4.320 -0.000 0.000 0.256 100 A C 1.693 179.307 177.584 0.051 0.000 1.056 100 A CA 1.422 53.492 52.037 0.054 0.000 0.775 100 A CB -1.366 17.669 19.000 0.057 0.000 0.973 100 A HN 2.828 nan 8.150 nan 0.000 0.516 101 G N 2.617 111.446 108.800 0.048 0.000 2.166 101 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 101 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 101 G C 0.247 175.164 174.900 0.028 0.000 0.986 101 G CA 0.863 45.983 45.100 0.034 0.000 0.683 101 G HN 1.011 nan 8.290 nan 0.000 0.527 102 R N 0.580 121.104 120.500 0.041 0.000 2.483 102 R HA 0.399 4.739 4.340 -0.000 0.000 0.303 102 R C -2.573 173.747 176.300 0.034 0.000 0.987 102 R CA -1.811 54.313 56.100 0.040 0.000 0.881 102 R CB 2.585 32.930 30.300 0.075 0.000 1.177 102 R HN 0.138 nan 8.270 nan 0.000 0.451 103 P HA 0.053 nan 4.420 nan 0.000 0.270 103 P C -0.003 177.200 177.300 -0.160 0.000 1.223 103 P CA -0.073 62.973 63.100 -0.090 0.000 0.785 103 P CB 1.037 32.616 31.700 -0.202 0.000 0.923 104 G N -0.256 108.447 108.800 -0.163 0.000 4.530 104 G HA2 0.147 4.107 3.960 -0.000 0.000 0.284 104 G HA3 0.147 4.107 3.960 -0.000 0.000 0.284 104 G C 0.246 174.940 174.900 -0.344 0.000 1.008 104 G CA -0.067 44.819 45.100 -0.356 0.000 0.770 104 G HN 0.640 nan 8.290 nan 0.000 0.424 105 S N -0.520 115.059 115.700 -0.202 0.000 2.593 105 S HA 0.305 4.775 4.470 -0.000 0.000 0.269 105 S C 0.823 175.361 174.600 -0.104 0.000 1.334 105 S CA -0.162 58.069 58.200 0.052 0.000 1.015 105 S CB 1.903 65.318 63.200 0.358 0.000 0.912 105 S HN 0.254 nan 8.310 nan 0.000 0.541 106 E N 0.803 121.052 120.200 0.083 0.000 2.045 106 E HA 0.004 4.354 4.350 -0.000 0.000 0.190 106 E C -0.015 176.577 176.600 -0.013 0.000 0.968 106 E CA 0.683 57.083 56.400 -0.000 0.000 0.813 106 E CB -0.264 29.397 29.700 -0.064 0.000 0.780 106 E HN 0.768 nan 8.360 nan 0.000 0.455 107 H N 0.636 119.831 119.070 0.209 0.000 2.615 107 H HA 0.143 4.699 4.556 -0.000 0.000 0.363 107 H C 0.206 175.723 175.328 0.314 0.000 1.148 107 H CA 0.462 56.658 56.048 0.247 0.000 1.401 107 H CB 0.937 30.900 29.762 0.336 0.000 1.461 107 H HN 0.042 nan 8.280 nan 0.000 0.588 108 T N -1.256 113.460 114.554 0.270 0.000 2.916 108 T HA 0.654 5.004 4.350 -0.000 0.000 0.292 108 T C -0.934 173.849 174.700 0.137 0.000 1.064 108 T CA -0.989 61.183 62.100 0.120 0.000 1.011 108 T CB 1.221 70.074 68.868 -0.025 0.000 1.152 108 T HN 0.280 nan 8.240 nan 0.000 0.510 109 V N 1.902 121.878 119.914 0.103 0.000 2.409 109 V HA 0.562 4.682 4.120 -0.000 0.000 0.290 109 V C 0.139 176.253 176.094 0.033 0.000 1.017 109 V CA -0.525 61.833 62.300 0.095 0.000 0.841 109 V CB 0.594 32.555 31.823 0.231 0.000 1.003 109 V HN 1.176 nan 8.190 nan 0.000 0.426 110 E N 4.102 124.298 120.200 -0.006 0.000 2.476 110 E HA -0.234 4.116 4.350 -0.000 0.000 0.251 110 E C 1.197 177.784 176.600 -0.021 0.000 1.130 110 E CA 1.641 58.032 56.400 -0.015 0.000 0.736 110 E CB -1.269 28.427 29.700 -0.006 0.000 1.298 110 E HN 1.727 nan 8.360 nan 0.000 0.400 111 G N -0.715 108.066 108.800 -0.032 0.000 2.234 111 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.260 111 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.260 111 G C 0.059 174.911 174.900 -0.080 0.000 0.987 111 G CA 0.521 45.591 45.100 -0.049 0.000 0.625 111 G HN 0.784 nan 8.290 nan 0.000 0.532 112 H N 0.703 119.647 119.070 -0.209 0.000 2.742 112 H HA 0.636 5.192 4.556 -0.000 0.000 0.302 112 H C 0.587 175.627 175.328 -0.480 0.000 1.069 112 H CA -0.151 55.676 56.048 -0.369 0.000 1.446 112 H CB 0.505 29.966 29.762 -0.502 0.000 1.462 112 H HN 0.464 nan 8.280 nan 0.000 0.499 113 R N 4.824 124.772 120.500 -0.921 0.000 2.265 113 R HA 0.290 4.630 4.340 -0.000 0.000 0.319 113 R C -1.263 174.478 176.300 -0.932 0.000 1.006 113 R CA -0.385 55.307 56.100 -0.681 0.000 0.880 113 R CB 0.254 30.280 30.300 -0.457 0.000 1.077 113 R HN 0.377 nan 8.270 nan 0.000 0.454 114 F N 5.762 125.439 119.950 -0.455 0.000 2.370 114 F HA 0.382 4.909 4.527 -0.000 0.000 0.319 114 F C -1.170 174.554 175.800 -0.126 0.000 1.129 114 F CA -2.347 55.505 58.000 -0.246 0.000 1.109 114 F CB 0.723 39.639 39.000 -0.139 0.000 1.262 114 F HN 0.538 nan 8.300 nan 0.000 0.534 115 P HA -0.149 nan 4.420 nan 0.000 0.215 115 P C -0.418 176.967 177.300 0.143 0.000 1.163 115 P CA 2.378 65.537 63.100 0.099 0.000 0.894 115 P CB 0.208 31.970 31.700 0.103 0.000 0.791 116 A N -2.296 120.645 122.820 0.202 0.000 2.567 116 A HA 0.674 4.994 4.320 -0.000 0.000 0.289 116 A C -1.446 176.298 177.584 0.267 0.000 1.177 116 A CA -0.420 51.761 52.037 0.239 0.000 0.694 116 A CB 1.291 20.430 19.000 0.232 0.000 1.292 116 A HN -0.035 nan 8.150 nan 0.000 0.425 117 E N -0.239 120.113 120.200 0.253 0.000 2.335 117 E HA 0.557 4.907 4.350 -0.000 0.000 0.280 117 E C -1.957 174.717 176.600 0.123 0.000 0.918 117 E CA -0.459 56.059 56.400 0.197 0.000 0.765 117 E CB 1.955 31.784 29.700 0.215 0.000 1.218 117 E HN 0.709 nan 8.360 nan 0.000 0.425 118 I N 3.493 124.140 120.570 0.127 0.000 2.460 118 I HA 0.425 4.595 4.170 -0.000 0.000 0.298 118 I C -1.260 174.975 176.117 0.197 0.000 0.989 118 I CA -0.594 60.786 61.300 0.133 0.000 1.173 118 I CB 0.978 39.120 38.000 0.235 0.000 1.338 118 I HN 0.680 nan 8.210 nan 0.000 0.456 119 H N 5.463 124.548 119.070 0.025 0.000 2.547 119 H HA 0.466 5.022 4.556 -0.000 0.000 0.342 119 H C -1.112 174.162 175.328 -0.089 0.000 1.048 119 H CA -1.060 54.978 56.048 -0.017 0.000 1.204 119 H CB 2.133 31.845 29.762 -0.083 0.000 1.493 119 H HN 0.274 nan 8.280 nan 0.000 0.511 120 V N 5.046 125.057 119.914 0.161 0.000 2.313 120 V HA 0.119 4.239 4.120 -0.000 0.000 0.278 120 V C -0.017 176.124 176.094 0.078 0.000 1.017 120 V CA -0.747 61.620 62.300 0.111 0.000 0.823 120 V CB 1.162 33.131 31.823 0.244 0.000 1.010 120 V HN 0.474 nan 8.190 nan 0.000 0.443 121 V N 5.359 125.268 119.914 -0.009 0.000 2.461 121 V HA 0.386 4.506 4.120 -0.000 0.000 0.275 121 V C -0.157 175.862 176.094 -0.125 0.000 1.047 121 V CA -0.291 62.002 62.300 -0.011 0.000 0.955 121 V CB 0.619 32.475 31.823 0.056 0.000 0.988 121 V HN 0.890 nan 8.190 nan 0.000 0.471 122 H N 3.475 122.515 119.070 -0.050 0.000 2.679 122 H HA 0.740 5.296 4.556 -0.000 0.000 0.367 122 H C -0.731 174.668 175.328 0.118 0.000 1.162 122 H CA -0.796 55.277 56.048 0.041 0.000 1.181 122 H CB 1.783 31.569 29.762 0.040 0.000 1.693 122 H HN 0.549 nan 8.280 nan 0.000 0.538 123 L N 1.009 122.414 121.223 0.304 0.000 2.333 123 L HA 0.449 4.789 4.340 -0.000 0.000 0.280 123 L C 0.050 177.059 176.870 0.232 0.000 1.004 123 L CA -0.389 54.589 54.840 0.229 0.000 0.820 123 L CB 1.712 43.837 42.059 0.110 0.000 1.247 123 L HN 0.644 nan 8.230 nan 0.000 0.416 124 S N 2.653 118.420 115.700 0.112 0.000 2.552 124 S HA 0.225 4.695 4.470 -0.000 0.000 0.289 124 S C 0.589 175.130 174.600 -0.097 0.000 1.304 124 S CA 0.149 58.134 58.200 -0.358 0.000 1.063 124 S CB -0.000 63.113 63.200 -0.144 0.000 0.848 124 S HN 0.932 nan 8.310 nan 0.000 0.499 128 F N -0.126 119.779 119.950 -0.075 0.000 2.467 128 F HA 0.648 5.174 4.527 -0.000 0.000 0.336 128 F C 1.299 177.078 175.800 -0.035 0.000 1.123 128 F CA 0.001 57.973 58.000 -0.046 0.000 0.964 128 F CB 1.984 40.962 39.000 -0.036 0.000 1.136 128 F HN 0.102 nan 8.300 nan 0.000 0.447 129 A N 3.814 126.711 122.820 0.127 0.000 1.929 129 A HA 0.122 4.442 4.320 -0.000 0.000 0.216 129 A C 0.973 178.605 177.584 0.079 0.000 1.176 129 A CA 1.009 53.089 52.037 0.072 0.000 0.628 129 A CB -0.015 19.008 19.000 0.039 0.000 0.816 129 A HN 0.737 nan 8.150 nan 0.000 0.444 130 R N -2.347 118.215 120.500 0.102 0.000 2.837 130 R HA 0.467 4.807 4.340 -0.000 0.000 0.271 130 R C 0.695 177.020 176.300 0.041 0.000 0.993 130 R CA -0.600 55.537 56.100 0.061 0.000 0.931 130 R CB 1.819 32.145 30.300 0.043 0.000 1.206 130 R HN -0.037 nan 8.270 nan 0.000 0.474 131 V N 1.424 121.341 119.914 0.005 0.000 2.343 131 V HA -0.273 3.846 4.120 -0.000 0.000 0.247 131 V C 1.577 177.632 176.094 -0.064 0.000 1.051 131 V CA 2.526 64.803 62.300 -0.038 0.000 1.036 131 V CB -0.650 31.158 31.823 -0.025 0.000 0.654 131 V HN 0.889 nan 8.190 nan 0.000 0.451 132 D N 0.042 120.424 120.400 -0.030 0.000 2.263 132 D HA -0.219 4.421 4.640 -0.000 0.000 0.208 132 D C 1.742 178.022 176.300 -0.034 0.000 0.971 132 D CA 1.384 55.365 54.000 -0.032 0.000 0.867 132 D CB -0.365 40.428 40.800 -0.011 0.000 0.929 132 D HN 0.572 nan 8.370 nan 0.000 0.492 133 E N -0.054 120.142 120.200 -0.007 0.000 2.230 133 E HA 0.118 4.468 4.350 -0.000 0.000 0.192 133 E C 2.064 178.572 176.600 -0.152 0.000 0.987 133 E CA 0.732 57.166 56.400 0.055 0.000 0.841 133 E CB 0.009 29.852 29.700 0.238 0.000 0.783 133 E HN 0.435 nan 8.360 nan 0.000 0.481 134 A N 1.160 123.714 122.820 -0.444 0.000 2.021 134 A HA 0.058 4.378 4.320 -0.000 0.000 0.216 134 A C 1.142 178.431 177.584 -0.491 0.000 1.163 134 A CA -0.025 51.425 52.037 -0.980 0.000 0.676 134 A CB -0.273 18.217 19.000 -0.849 0.000 0.818 134 A HN 0.085 nan 8.150 nan 0.000 0.453 135 L N -0.001 121.066 121.223 -0.260 0.000 2.601 135 L HA 0.218 4.558 4.340 -0.000 0.000 0.277 135 L C 1.630 178.425 176.870 -0.125 0.000 1.219 135 L CA 0.948 55.693 54.840 -0.158 0.000 0.915 135 L CB -0.020 41.978 42.059 -0.102 0.000 1.160 135 L HN 0.612 nan 8.230 nan 0.000 0.494 136 G N 2.489 111.233 108.800 -0.093 0.000 2.212 136 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.266 136 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.266 136 G C 0.330 175.205 174.900 -0.043 0.000 0.978 136 G CA -0.074 44.997 45.100 -0.048 0.000 0.632 136 G HN 0.508 nan 8.290 nan 0.000 0.537 137 R N 1.528 121.971 120.500 -0.096 0.000 2.404 137 R HA 0.525 4.865 4.340 -0.000 0.000 0.291 137 R C -2.096 174.189 176.300 -0.026 0.000 1.025 137 R CA -2.042 54.032 56.100 -0.043 0.000 0.991 137 R CB 0.655 30.923 30.300 -0.054 0.000 1.053 137 R HN 0.160 nan 8.270 nan 0.000 0.479 138 P HA 0.009 nan 4.420 nan 0.000 0.261 138 P C 0.196 177.539 177.300 0.071 0.000 1.203 138 P CA 0.591 63.714 63.100 0.038 0.000 0.767 138 P CB 0.648 32.374 31.700 0.042 0.000 0.785 139 G N 3.367 112.196 108.800 0.048 0.000 2.168 139 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.263 139 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.263 139 G C 1.149 176.159 174.900 0.184 0.000 0.977 139 G CA 0.350 45.522 45.100 0.120 0.000 0.659 139 G HN 0.696 nan 8.290 nan 0.000 0.533 140 G N -0.422 108.384 108.800 0.011 0.000 2.422 140 G HA2 0.238 4.198 3.960 -0.000 0.000 0.218 140 G HA3 0.238 4.198 3.960 -0.000 0.000 0.218 140 G C 0.767 175.638 174.900 -0.047 0.000 1.146 140 G CA 1.007 45.971 45.100 -0.226 0.000 0.769 140 G HN 0.678 nan 8.290 nan 0.000 0.547 141 L N 0.001 121.201 121.223 -0.040 0.000 2.362 141 L HA 0.733 5.073 4.340 -0.000 0.000 0.271 141 L C -0.451 176.332 176.870 -0.146 0.000 1.002 141 L CA -0.991 53.827 54.840 -0.037 0.000 0.818 141 L CB 2.439 44.422 42.059 -0.127 0.000 1.298 141 L HN 0.084 nan 8.230 nan 0.000 0.420 142 A N 2.741 125.411 122.820 -0.249 0.000 2.374 142 A HA 0.812 5.132 4.320 -0.000 0.000 0.305 142 A C -1.154 176.150 177.584 -0.467 0.000 1.053 142 A CA -0.478 51.230 52.037 -0.547 0.000 0.726 142 A CB 1.794 20.156 19.000 -1.062 0.000 1.229 142 A HN 0.358 nan 8.150 nan 0.000 0.431 143 V N 3.275 122.784 119.914 -0.675 0.000 2.555 143 V HA 0.451 4.571 4.120 -0.000 0.000 0.302 143 V C -0.297 175.548 176.094 -0.415 0.000 1.038 143 V CA -0.447 61.501 62.300 -0.587 0.000 0.887 143 V CB 1.589 32.682 31.823 -1.217 0.000 0.991 143 V HN 0.784 nan 8.190 nan 0.000 0.434 144 L N 4.113 125.256 121.223 -0.134 0.000 2.295 144 L HA 0.841 5.181 4.340 -0.000 0.000 0.285 144 L C 0.210 177.165 176.870 0.142 0.000 1.035 144 L CA -0.343 54.461 54.840 -0.059 0.000 0.806 144 L CB 1.582 43.688 42.059 0.077 0.000 1.214 144 L HN 0.773 nan 8.230 nan 0.000 0.426 145 A N 3.059 125.972 122.820 0.156 0.000 2.371 145 A HA 0.924 5.244 4.320 -0.000 0.000 0.311 145 A C -0.820 176.872 177.584 0.180 0.000 1.068 145 A CA -0.435 51.767 52.037 0.275 0.000 0.744 145 A CB 1.789 20.968 19.000 0.298 0.000 1.239 145 A HN 0.759 nan 8.150 nan 0.000 0.435 146 A N 1.405 124.293 122.820 0.112 0.000 2.449 146 A HA 0.799 5.119 4.320 -0.000 0.000 0.302 146 A C -0.990 176.496 177.584 -0.163 0.000 1.048 146 A CA -0.517 51.509 52.037 -0.019 0.000 0.708 146 A CB 0.698 19.726 19.000 0.048 0.000 1.274 146 A HN 0.709 nan 8.150 nan 0.000 0.410 147 F N 1.158 121.091 119.950 -0.027 0.000 2.384 147 F HA 0.500 5.027 4.527 -0.000 0.000 0.338 147 F C 0.283 176.028 175.800 -0.092 0.000 1.103 147 F CA -0.323 57.584 58.000 -0.154 0.000 1.157 147 F CB 1.174 39.766 39.000 -0.681 0.000 1.167 147 F HN 0.289 nan 8.300 nan 0.000 0.529 148 L N 3.257 124.582 121.223 0.169 0.000 2.280 148 L HA 0.438 4.778 4.340 -0.000 0.000 0.287 148 L C -0.319 176.621 176.870 0.116 0.000 1.023 148 L CA -0.507 54.356 54.840 0.039 0.000 0.819 148 L CB 1.219 43.237 42.059 -0.068 0.000 1.212 148 L HN 0.673 nan 8.230 nan 0.000 0.420 149 E N 1.909 122.167 120.200 0.097 0.000 2.232 149 E HA 0.303 4.653 4.350 -0.000 0.000 0.264 149 E C -0.724 175.914 176.600 0.063 0.000 0.973 149 E CA -0.840 55.647 56.400 0.145 0.000 0.849 149 E CB 2.345 32.157 29.700 0.188 0.000 1.198 149 E HN 0.405 nan 8.360 nan 0.000 0.407 150 E N 2.152 122.393 120.200 0.068 0.000 2.349 150 E HA 0.119 4.469 4.350 -0.000 0.000 0.262 150 E C -1.706 174.910 176.600 0.028 0.000 1.088 150 E CA -1.457 54.964 56.400 0.035 0.000 0.899 150 E CB 0.886 30.608 29.700 0.036 0.000 1.044 150 E HN 0.334 nan 8.360 nan 0.000 0.420 151 P HA 0.200 nan 4.420 nan 0.000 0.232 151 P C -0.460 176.842 177.300 0.002 0.000 1.170 151 P CA 0.357 63.458 63.100 0.003 0.000 0.824 151 P CB 0.855 32.556 31.700 0.002 0.000 0.896 152 E N 0.869 121.071 120.200 0.004 0.000 2.214 152 E HA 0.227 4.577 4.350 -0.000 0.000 0.274 152 E C -0.259 176.345 176.600 0.007 0.000 0.977 152 E CA -0.692 55.712 56.400 0.006 0.000 0.827 152 E CB 1.626 31.330 29.700 0.008 0.000 1.130 152 E HN 0.121 nan 8.360 nan 0.000 0.394 153 E N 2.747 122.953 120.200 0.010 0.000 2.360 153 E HA -0.035 4.315 4.350 -0.000 0.000 0.269 153 E C -0.504 176.114 176.600 0.030 0.000 1.022 153 E CA -0.384 56.026 56.400 0.016 0.000 0.887 153 E CB 0.634 30.344 29.700 0.016 0.000 0.990 153 E HN 0.321 nan 8.360 nan 0.000 0.426 154 N N 3.154 121.881 118.700 0.046 0.000 2.414 154 N HA 0.028 4.768 4.740 -0.000 0.000 0.256 154 N C -0.064 175.509 175.510 0.105 0.000 1.029 154 N CA -0.023 53.080 53.050 0.088 0.000 0.948 154 N CB 1.382 39.945 38.487 0.126 0.000 1.102 154 N HN 0.413 nan 8.380 nan 0.000 0.496 155 S N 2.775 118.520 115.700 0.076 0.000 2.383 155 S HA -0.108 4.362 4.470 -0.000 0.000 0.227 155 S C 1.888 176.518 174.600 0.050 0.000 1.026 155 S CA 1.220 59.452 58.200 0.053 0.000 0.981 155 S CB -0.065 63.154 63.200 0.032 0.000 0.818 155 S HN 0.764 nan 8.310 nan 0.000 0.472 156 A N 0.681 123.536 122.820 0.058 0.000 1.858 156 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 156 A C 1.865 179.400 177.584 -0.082 0.000 1.190 156 A CA 1.484 53.507 52.037 -0.023 0.000 0.617 156 A CB -1.031 17.941 19.000 -0.047 0.000 0.827 156 A HN 0.547 nan 8.150 nan 0.000 0.443 157 Y N -0.121 120.180 120.300 0.001 0.000 2.421 157 Y HA -0.109 4.441 4.550 -0.000 0.000 0.292 157 Y C 2.416 178.311 175.900 -0.009 0.000 1.136 157 Y CA 1.195 59.294 58.100 -0.002 0.000 1.255 157 Y CB -0.023 38.436 38.460 -0.002 0.000 0.991 157 Y HN 0.391 nan 8.280 nan 0.000 0.552 158 E N 0.979 121.246 120.200 0.111 0.000 2.160 158 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 158 E C 1.485 178.099 176.600 0.023 0.000 0.991 158 E CA 1.404 57.839 56.400 0.057 0.000 0.810 158 E CB 0.006 29.731 29.700 0.042 0.000 0.742 158 E HN 0.616 nan 8.360 nan 0.000 0.466 159 Q N -0.322 119.479 119.800 0.002 0.000 2.224 159 Q HA -0.059 4.281 4.340 -0.000 0.000 0.203 159 Q C 2.334 178.324 176.000 -0.017 0.000 0.970 159 Q CA 1.059 56.853 55.803 -0.015 0.000 0.865 159 Q CB 0.105 28.823 28.738 -0.033 0.000 0.922 159 Q HN 0.323 nan 8.270 nan 0.000 0.445 160 L N -0.572 120.641 121.223 -0.017 0.000 2.200 160 L HA -0.016 4.324 4.340 -0.000 0.000 0.200 160 L C 2.110 178.980 176.870 -0.000 0.000 1.072 160 L CA 0.347 55.181 54.840 -0.009 0.000 0.787 160 L CB -0.287 41.764 42.059 -0.012 0.000 0.957 160 L HN 0.177 nan 8.230 nan 0.000 0.459 161 L N 0.219 121.451 121.223 0.016 0.000 2.079 161 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 161 L C 2.740 179.599 176.870 -0.019 0.000 1.081 161 L CA 1.607 56.441 54.840 -0.011 0.000 0.752 161 L CB -0.692 41.372 42.059 0.009 0.000 0.896 161 L HN 0.393 nan 8.230 nan 0.000 0.433 162 S N -0.795 114.902 115.700 -0.004 0.000 2.555 162 S HA -0.031 4.439 4.470 -0.000 0.000 0.230 162 S C 1.841 176.437 174.600 -0.006 0.000 0.978 162 S CA 0.236 58.433 58.200 -0.005 0.000 0.934 162 S CB -0.080 63.121 63.200 0.001 0.000 0.766 162 S HN 0.351 nan 8.310 nan 0.000 0.533 163 R N 0.472 120.967 120.500 -0.008 0.000 2.334 163 R HA 0.410 4.750 4.340 -0.000 0.000 0.212 163 R C 1.812 178.108 176.300 -0.006 0.000 0.897 163 R CA 0.012 56.110 56.100 -0.004 0.000 1.056 163 R CB -0.702 29.598 30.300 -0.000 0.000 1.046 163 R HN 0.429 nan 8.270 nan 0.000 0.513 164 L N 0.824 122.033 121.223 -0.024 0.000 2.042 164 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 164 L C 2.384 179.242 176.870 -0.020 0.000 1.076 164 L CA 1.532 56.350 54.840 -0.036 0.000 0.749 164 L CB -0.429 41.574 42.059 -0.093 0.000 0.893 164 L HN 0.089 nan 8.230 nan 0.000 0.432 165 E N 0.972 121.162 120.200 -0.017 0.000 2.160 165 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 165 E C 1.892 178.509 176.600 0.028 0.000 0.991 165 E CA 1.455 57.858 56.400 0.005 0.000 0.810 165 E CB -0.061 29.643 29.700 0.007 0.000 0.742 165 E HN 0.466 nan 8.360 nan 0.000 0.466 166 E N -0.265 119.948 120.200 0.021 0.000 2.265 166 E HA -0.110 4.240 4.350 -0.000 0.000 0.196 166 E C 1.274 177.895 176.600 0.036 0.000 0.996 166 E CA 1.255 57.671 56.400 0.027 0.000 0.832 166 E CB -0.229 29.482 29.700 0.018 0.000 0.756 166 E HN 0.583 nan 8.360 nan 0.000 0.491 167 I N -3.801 116.792 120.570 0.039 0.000 3.569 167 I HA 0.449 4.619 4.170 -0.000 0.000 0.334 167 I C 1.440 177.602 176.117 0.076 0.000 1.570 167 I CA -0.394 60.937 61.300 0.051 0.000 1.082 167 I CB 0.709 38.735 38.000 0.044 0.000 1.323 167 I HN -0.186 nan 8.210 nan 0.000 0.489 168 A N 1.319 124.197 122.820 0.097 0.000 1.940 168 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 168 A C 1.348 179.112 177.584 0.299 0.000 1.176 168 A CA 1.170 53.302 52.037 0.159 0.000 0.631 168 A CB -0.324 18.798 19.000 0.203 0.000 0.814 168 A HN 0.743 nan 8.150 nan 0.000 0.446 169 E N 0.887 121.222 120.200 0.225 0.000 2.344 169 E HA 0.127 4.477 4.350 -0.000 0.000 0.270 169 E C -0.006 176.664 176.600 0.117 0.000 1.021 169 E CA -0.365 56.136 56.400 0.169 0.000 0.887 169 E CB 0.298 30.038 29.700 0.066 0.000 0.997 169 E HN 0.469 nan 8.360 nan 0.000 0.429 170 E N 3.010 123.272 120.200 0.105 0.000 2.465 170 E HA -0.016 4.334 4.350 -0.000 0.000 0.260 170 E C 0.644 177.243 176.600 -0.002 0.000 0.980 170 E CA 1.023 57.446 56.400 0.039 0.000 0.927 170 E CB 0.100 29.800 29.700 0.001 0.000 0.934 170 E HN 0.840 nan 8.360 nan 0.000 0.459 171 G N 3.178 111.969 108.800 -0.014 0.000 2.199 171 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.254 171 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.254 171 G C 0.226 175.129 174.900 0.006 0.000 0.982 171 G CA 0.412 45.502 45.100 -0.016 0.000 0.632 171 G HN 0.902 nan 8.290 nan 0.000 0.529 172 S N 0.313 116.025 115.700 0.021 0.000 2.617 172 S HA 0.680 5.150 4.470 -0.000 0.000 0.269 172 S C -0.038 174.580 174.600 0.030 0.000 1.292 172 S CA 0.479 58.695 58.200 0.026 0.000 1.010 172 S CB 1.850 65.071 63.200 0.036 0.000 0.944 172 S HN 1.251 nan 8.310 nan 0.000 0.536 173 E N -0.417 119.798 120.200 0.026 0.000 2.449 173 E HA 0.713 5.063 4.350 -0.000 0.000 0.278 173 E C -1.129 175.484 176.600 0.022 0.000 0.992 173 E CA -1.056 55.359 56.400 0.026 0.000 0.807 173 E CB 1.879 31.593 29.700 0.024 0.000 1.350 173 E HN 0.619 nan 8.360 nan 0.000 0.462 174 T N -0.291 114.275 114.554 0.020 0.000 2.802 174 T HA 0.192 4.542 4.350 -0.000 0.000 0.311 174 T C -1.675 173.032 174.700 0.012 0.000 1.405 174 T CA -0.682 61.427 62.100 0.015 0.000 1.016 174 T CB 1.824 70.701 68.868 0.015 0.000 1.352 174 T HN 0.405 nan 8.240 nan 0.000 0.498 175 Q N 1.809 121.613 119.800 0.008 0.000 2.241 175 Q HA 0.589 4.929 4.340 -0.000 0.000 0.254 175 Q C -0.164 175.837 176.000 0.002 0.000 0.917 175 Q CA -0.583 55.222 55.803 0.004 0.000 0.919 175 Q CB 1.755 30.494 28.738 0.002 0.000 1.237 175 Q HN 0.678 nan 8.270 nan 0.000 0.434 176 V N -0.466 119.447 119.914 -0.001 0.000 2.960 176 V HA 0.709 4.829 4.120 -0.000 0.000 0.315 176 V C -2.702 173.388 176.094 -0.008 0.000 1.087 176 V CA -2.944 59.354 62.300 -0.004 0.000 0.982 176 V CB 1.798 33.618 31.823 -0.005 0.000 1.039 176 V HN 0.483 nan 8.190 nan 0.000 0.437 177 P HA 0.259 nan 4.420 nan 0.000 0.269 177 P C 0.407 177.698 177.300 -0.014 0.000 1.215 177 P CA 0.643 63.738 63.100 -0.010 0.000 0.780 177 P CB 0.328 32.023 31.700 -0.008 0.000 0.898 178 G N 1.446 110.237 108.800 -0.015 0.000 2.554 178 G HA2 0.460 4.420 3.960 -0.000 0.000 0.238 178 G HA3 0.460 4.420 3.960 -0.000 0.000 0.238 178 G C -0.540 174.349 174.900 -0.018 0.000 1.259 178 G CA -0.255 44.834 45.100 -0.019 0.000 0.843 178 G HN 0.610 nan 8.290 nan 0.000 0.582 179 L N -1.512 119.698 121.223 -0.023 0.000 2.491 179 L HA 0.649 4.989 4.340 -0.000 0.000 0.254 179 L C -1.074 175.789 176.870 -0.012 0.000 1.048 179 L CA -1.341 53.486 54.840 -0.022 0.000 0.855 179 L CB 2.265 44.301 42.059 -0.037 0.000 1.466 179 L HN 0.321 nan 8.230 nan 0.000 0.409 180 D N 1.372 121.770 120.400 -0.004 0.000 2.402 180 D HA 0.224 4.864 4.640 -0.000 0.000 0.235 180 D C 1.157 177.475 176.300 0.030 0.000 1.226 180 D CA -0.269 53.746 54.000 0.024 0.000 0.918 180 D CB 0.798 41.611 40.800 0.021 0.000 1.043 180 D HN 0.539 nan 8.370 nan 0.000 0.506 181 I N 2.601 123.214 120.570 0.073 0.000 2.264 181 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 181 I C 2.339 178.560 176.117 0.173 0.000 1.111 181 I CA 0.940 62.308 61.300 0.112 0.000 1.382 181 I CB -1.436 36.649 38.000 0.142 0.000 1.060 181 I HN 0.411 nan 8.210 nan 0.000 0.418 182 S N 1.463 117.294 115.700 0.218 0.000 2.442 182 S HA -0.037 4.433 4.470 -0.000 0.000 0.236 182 S C 2.091 176.684 174.600 -0.012 0.000 1.007 182 S CA 0.797 59.034 58.200 0.062 0.000 0.965 182 S CB -0.495 62.698 63.200 -0.012 0.000 0.773 182 S HN 0.405 nan 8.310 nan 0.000 0.504 183 A N 1.273 124.091 122.820 -0.003 0.000 2.168 183 A HA 0.334 4.654 4.320 -0.000 0.000 0.215 183 A C 1.996 179.559 177.584 -0.034 0.000 1.152 183 A CA 0.600 52.624 52.037 -0.022 0.000 0.716 183 A CB -0.632 18.358 19.000 -0.016 0.000 0.794 183 A HN 0.586 nan 8.150 nan 0.000 0.465 184 L N -0.593 120.585 121.223 -0.074 0.000 2.554 184 L HA 0.175 4.515 4.340 -0.000 0.000 0.226 184 L C 0.270 177.166 176.870 0.043 0.000 1.137 184 L CA -0.036 54.735 54.840 -0.116 0.000 0.863 184 L CB -0.289 41.591 42.059 -0.299 0.000 0.985 184 L HN 0.277 nan 8.230 nan 0.000 0.451 185 L N -0.884 120.300 121.223 -0.066 0.000 2.358 185 L HA 0.448 4.788 4.340 -0.000 0.000 0.268 185 L C -2.048 174.642 176.870 -0.301 0.000 1.032 185 L CA -2.170 52.526 54.840 -0.241 0.000 0.805 185 L CB 0.497 42.347 42.059 -0.348 0.000 1.253 185 L HN -0.244 nan 8.230 nan 0.000 0.452 186 P HA -0.019 nan 4.420 nan 0.000 0.271 186 P C 0.453 177.599 177.300 -0.256 0.000 1.238 186 P CA -0.067 62.819 63.100 -0.356 0.000 0.794 186 P CB 0.596 32.037 31.700 -0.432 0.000 0.959 187 S N -0.813 114.806 115.700 -0.134 0.000 2.371 187 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 187 S C 0.856 175.428 174.600 -0.048 0.000 1.029 187 S CA 1.164 59.318 58.200 -0.078 0.000 0.978 187 S CB -0.475 62.696 63.200 -0.049 0.000 0.833 187 S HN 0.515 nan 8.310 nan 0.000 0.466 188 D N -0.466 119.921 120.400 -0.021 0.000 2.549 188 D HA 0.296 4.936 4.640 -0.000 0.000 0.270 188 D C 1.013 177.398 176.300 0.143 0.000 1.181 188 D CA 1.057 55.074 54.000 0.028 0.000 1.070 188 D CB 1.666 42.460 40.800 -0.010 0.000 1.154 188 D HN 0.314 nan 8.370 nan 0.000 0.602 189 S N -0.315 115.496 115.700 0.185 0.000 2.677 189 S HA -0.317 4.153 4.470 -0.000 0.000 0.315 189 S C 0.280 174.896 174.600 0.028 0.000 1.329 189 S CA 1.224 59.508 58.200 0.141 0.000 1.152 189 S CB -1.118 62.120 63.200 0.064 0.000 1.334 189 S HN 0.584 nan 8.310 nan 0.000 0.774 190 R N 1.430 121.948 120.500 0.029 0.000 2.272 190 R HA 0.599 4.939 4.340 -0.000 0.000 0.323 190 R C -0.545 175.734 176.300 -0.035 0.000 1.002 190 R CA -0.309 55.671 56.100 -0.199 0.000 0.900 190 R CB 0.578 30.592 30.300 -0.477 0.000 1.151 190 R HN 0.705 nan 8.270 nan 0.000 0.507 191 Y N -0.389 119.916 120.300 0.007 0.000 2.656 191 Y HA 0.594 5.144 4.550 0.000 0.000 0.334 191 Y C -1.447 174.369 175.900 -0.139 0.000 1.179 191 Y CA -1.829 56.204 58.100 -0.112 0.000 1.050 191 Y CB 0.962 39.281 38.460 -0.235 0.000 1.308 191 Y HN 0.153 nan 8.280 nan 0.000 0.456 192 F N 1.277 121.462 119.950 0.392 0.000 2.470 192 F HA 0.671 5.198 4.527 -0.000 0.000 0.329 192 F C -0.018 175.976 175.800 0.323 0.000 1.072 192 F CA -0.642 57.527 58.000 0.282 0.000 0.989 192 F CB 2.144 41.287 39.000 0.239 0.000 1.193 192 F HN 0.581 nan 8.300 nan 0.000 0.481 193 Q N 2.469 122.559 119.800 0.483 0.000 2.309 193 Q HA 0.469 4.809 4.340 -0.000 0.000 0.273 193 Q C -1.913 174.316 176.000 0.381 0.000 1.040 193 Q CA -0.827 55.187 55.803 0.352 0.000 0.834 193 Q CB 2.933 31.833 28.738 0.270 0.000 1.345 193 Q HN 0.695 nan 8.270 nan 0.000 0.414 194 Y N -0.716 119.687 120.300 0.173 0.000 2.713 194 Y HA 0.555 5.105 4.550 -0.000 0.000 0.335 194 Y C -1.762 174.245 175.900 0.178 0.000 1.222 194 Y CA -1.106 57.083 58.100 0.148 0.000 1.061 194 Y CB 1.388 39.933 38.460 0.142 0.000 1.314 194 Y HN 0.560 nan 8.280 nan 0.000 0.453 195 E N 0.884 121.136 120.200 0.086 0.000 2.175 195 E HA 0.651 5.001 4.350 -0.000 0.000 0.278 195 E C -0.426 176.264 176.600 0.151 0.000 0.969 195 E CA -0.366 56.039 56.400 0.009 0.000 0.796 195 E CB 1.444 31.157 29.700 0.022 0.000 1.104 195 E HN 0.976 nan 8.360 nan 0.000 0.395 196 G N 2.051 110.956 108.800 0.174 0.000 3.198 196 G HA2 0.437 4.397 3.960 -0.000 0.000 0.166 196 G HA3 0.437 4.397 3.960 -0.000 0.000 0.166 196 G C -0.836 174.255 174.900 0.319 0.000 1.134 196 G CA 0.104 45.407 45.100 0.338 0.000 0.941 196 G HN 0.624 nan 8.290 nan 0.000 0.639 197 S N -1.410 114.533 115.700 0.405 0.000 2.732 197 S HA 0.734 5.204 4.470 -0.000 0.000 0.293 197 S C -0.651 174.209 174.600 0.433 0.000 1.159 197 S CA -0.746 57.639 58.200 0.309 0.000 0.847 197 S CB 1.029 64.345 63.200 0.192 0.000 1.169 197 S HN 0.573 nan 8.310 nan 0.000 0.501 198 L N 1.474 122.839 121.223 0.237 0.000 2.439 198 L HA 0.304 4.644 4.340 -0.000 0.000 0.269 198 L C 1.705 178.707 176.870 0.221 0.000 1.179 198 L CA -0.044 54.941 54.840 0.242 0.000 0.828 198 L CB 0.898 42.993 42.059 0.060 0.000 1.106 198 L HN 1.092 nan 8.230 nan 0.000 0.467 199 T N -3.387 111.335 114.554 0.281 0.000 3.129 199 T HA 0.061 4.411 4.350 -0.000 0.000 0.251 199 T C 0.503 175.276 174.700 0.122 0.000 1.117 199 T CA 0.169 62.392 62.100 0.205 0.000 1.034 199 T CB -0.405 68.587 68.868 0.207 0.000 0.968 199 T HN 0.745 nan 8.240 nan 0.000 0.526 200 T N -1.525 112.925 114.554 -0.173 0.000 2.896 200 T HA 0.624 4.974 4.350 -0.000 0.000 0.297 200 T C -3.446 170.655 174.700 -0.998 0.000 1.108 200 T CA -2.329 59.239 62.100 -0.886 0.000 1.004 200 T CB 1.758 70.126 68.868 -0.833 0.000 1.159 200 T HN -0.240 nan 8.240 nan 0.000 0.499 201 P HA 0.124 nan 4.420 nan 0.000 0.266 201 P C -1.573 175.346 177.300 -0.633 0.000 1.193 201 P CA -0.977 61.488 63.100 -1.059 0.000 0.770 201 P CB 0.089 30.978 31.700 -1.351 0.000 0.836 202 P HA -0.029 nan 4.420 nan 0.000 0.242 202 P C -0.412 176.763 177.300 -0.210 0.000 1.197 202 P CA 0.246 63.183 63.100 -0.273 0.000 0.765 202 P CB -0.551 31.049 31.700 -0.167 0.000 0.936 203 c N -1.260 117.210 118.600 -0.217 0.000 4.274 203 c HA -0.105 4.465 4.570 -0.000 0.000 0.297 203 c C 1.296 175.373 174.090 -0.023 0.000 1.446 203 c CA -0.204 56.070 56.329 -0.091 0.000 2.016 203 c CB -3.322 39.154 42.510 -0.057 0.000 1.273 203 c HN 0.579 nan 8.230 nan 0.000 0.782 204 A N 0.010 122.808 122.820 -0.037 0.000 2.540 204 A HA 0.362 4.682 4.320 -0.000 0.000 0.239 204 A C 0.552 178.153 177.584 0.029 0.000 1.061 204 A CA 0.683 52.711 52.037 -0.015 0.000 0.758 204 A CB 0.335 19.309 19.000 -0.044 0.000 0.991 204 A HN 0.743 nan 8.150 nan 0.000 0.502 205 Q N 0.130 119.958 119.800 0.047 0.000 2.189 205 Q HA 0.507 4.847 4.340 -0.000 0.000 0.193 205 Q C 1.192 177.219 176.000 0.044 0.000 1.034 205 Q CA 0.372 56.226 55.803 0.086 0.000 1.062 205 Q CB 0.642 29.457 28.738 0.128 0.000 1.118 205 Q HN 1.615 nan 8.270 nan 0.000 0.569 206 G N -0.843 107.988 108.800 0.052 0.000 2.157 206 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.248 206 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.248 206 G C -0.195 174.689 174.900 -0.027 0.000 0.979 206 G CA 0.040 45.145 45.100 0.009 0.000 0.650 206 G HN 0.351 nan 8.290 nan 0.000 0.529 207 V N 1.855 121.755 119.914 -0.023 0.000 2.461 207 V HA 0.439 4.559 4.120 -0.000 0.000 0.275 207 V C 1.061 177.027 176.094 -0.213 0.000 1.047 207 V CA -0.365 61.846 62.300 -0.149 0.000 0.955 207 V CB 1.474 33.192 31.823 -0.175 0.000 0.988 207 V HN 0.303 nan 8.190 nan 0.000 0.471 208 I N 4.610 124.993 120.570 -0.312 0.000 2.312 208 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 208 I C -0.546 175.270 176.117 -0.501 0.000 1.031 208 I CA 0.007 61.121 61.300 -0.309 0.000 1.293 208 I CB 0.693 38.542 38.000 -0.252 0.000 1.403 208 I HN 0.594 nan 8.210 nan 0.000 0.484 209 W N 5.005 126.032 121.300 -0.454 0.000 2.433 209 W HA 0.405 5.065 4.660 -0.000 0.000 0.315 209 W C -0.079 176.240 176.519 -0.335 0.000 1.087 209 W CA -0.330 56.745 57.345 -0.450 0.000 1.205 209 W CB 1.774 30.838 29.460 -0.661 0.000 1.288 209 W HN 0.257 nan 8.180 nan 0.000 0.504 210 T N 3.190 117.676 114.554 -0.114 0.000 2.864 210 T HA 0.403 4.753 4.350 -0.000 0.000 0.299 210 T C -0.889 173.696 174.700 -0.192 0.000 1.011 210 T CA -0.591 61.382 62.100 -0.213 0.000 0.975 210 T CB 0.756 69.295 68.868 -0.548 0.000 0.962 210 T HN 0.048 nan 8.240 nan 0.000 0.448 211 V N 4.712 124.613 119.914 -0.021 0.000 2.347 211 V HA 0.424 4.544 4.120 -0.000 0.000 0.280 211 V C -0.080 176.055 176.094 0.068 0.000 1.021 211 V CA -1.014 61.273 62.300 -0.022 0.000 0.847 211 V CB 0.177 32.018 31.823 0.030 0.000 0.990 211 V HN 0.792 nan 8.190 nan 0.000 0.444 212 F N 3.064 123.035 119.950 0.035 0.000 2.602 212 F HA 0.037 4.564 4.527 -0.000 0.000 0.367 212 F C 1.785 177.658 175.800 0.122 0.000 1.126 212 F CA 0.623 58.663 58.000 0.067 0.000 1.321 212 F CB 0.312 39.310 39.000 -0.003 0.000 1.094 212 F HN 0.586 nan 8.300 nan 0.000 0.594 213 N N 1.423 120.266 118.700 0.238 0.000 2.354 213 N HA -0.092 4.648 4.740 -0.000 0.000 0.179 213 N C 0.025 175.625 175.510 0.150 0.000 1.021 213 N CA 0.361 53.501 53.050 0.150 0.000 0.887 213 N CB 0.237 38.561 38.487 -0.273 0.000 0.974 213 N HN 0.668 nan 8.380 nan 0.000 0.437 214 Q N 0.753 120.626 119.800 0.120 0.000 2.230 214 Q HA 0.173 4.513 4.340 -0.000 0.000 0.248 214 Q C -0.154 175.894 176.000 0.079 0.000 0.915 214 Q CA -0.413 55.429 55.803 0.065 0.000 0.900 214 Q CB 1.800 30.539 28.738 0.002 0.000 1.229 214 Q HN 0.221 nan 8.270 nan 0.000 0.439 215 T N -2.339 112.252 114.554 0.062 0.000 2.923 215 T HA 0.673 5.023 4.350 -0.000 0.000 0.281 215 T C -0.176 174.528 174.700 0.007 0.000 0.995 215 T CA -0.731 61.400 62.100 0.052 0.000 0.985 215 T CB 1.071 69.985 68.868 0.077 0.000 1.114 215 T HN 0.275 nan 8.240 nan 0.000 0.548 216 V N 1.386 121.299 119.914 -0.002 0.000 2.628 216 V HA 0.493 4.613 4.120 -0.000 0.000 0.306 216 V C -0.101 175.969 176.094 -0.041 0.000 1.045 216 V CA -0.966 61.320 62.300 -0.024 0.000 0.905 216 V CB 1.718 33.529 31.823 -0.020 0.000 0.997 216 V HN 0.896 nan 8.190 nan 0.000 0.436 217 M N 4.689 124.268 119.600 -0.036 0.000 2.268 217 M HA 0.578 5.058 4.480 -0.000 0.000 0.344 217 M C -1.463 174.793 176.300 -0.074 0.000 1.106 217 M CA -0.539 54.740 55.300 -0.036 0.000 1.010 217 M CB 1.621 34.219 32.600 -0.003 0.000 1.649 217 M HN 0.349 nan 8.290 nan 0.000 0.443 218 L N 1.478 122.649 121.223 -0.086 0.000 2.354 218 L HA 0.552 4.892 4.340 -0.000 0.000 0.264 218 L C 0.145 176.992 176.870 -0.037 0.000 1.008 218 L CA -0.337 54.448 54.840 -0.092 0.000 0.819 218 L CB 2.347 44.302 42.059 -0.173 0.000 1.339 218 L HN 0.774 nan 8.230 nan 0.000 0.420 219 S N 0.492 116.179 115.700 -0.021 0.000 2.614 219 S HA 0.472 4.941 4.470 -0.000 0.000 0.265 219 S C 1.218 175.816 174.600 -0.003 0.000 1.303 219 S CA 0.011 58.207 58.200 -0.007 0.000 1.000 219 S CB 1.074 64.272 63.200 -0.003 0.000 0.935 219 S HN 0.767 nan 8.310 nan 0.000 0.551 220 A N 1.349 124.170 122.820 0.003 0.000 1.940 220 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 220 A C 2.168 179.766 177.584 0.023 0.000 1.176 220 A CA 1.869 53.914 52.037 0.013 0.000 0.631 220 A CB -0.959 18.045 19.000 0.007 0.000 0.814 220 A HN 0.967 nan 8.150 nan 0.000 0.446 221 K N -0.489 119.914 120.400 0.005 0.000 2.057 221 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 221 K C 2.218 178.838 176.600 0.033 0.000 1.049 221 K CA 1.690 57.980 56.287 0.005 0.000 0.931 221 K CB -0.222 32.267 32.500 -0.018 0.000 0.714 221 K HN 0.639 nan 8.250 nan 0.000 0.440 222 Q N 0.376 120.182 119.800 0.010 0.000 2.084 222 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 222 Q C 2.227 178.209 176.000 -0.029 0.000 0.978 222 Q CA 1.452 57.251 55.803 -0.006 0.000 0.844 222 Q CB -0.063 28.668 28.738 -0.012 0.000 0.898 222 Q HN 0.351 nan 8.270 nan 0.000 0.426 223 L N 0.039 121.250 121.223 -0.020 0.000 2.131 223 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 223 L C 2.630 179.471 176.870 -0.047 0.000 1.092 223 L CA 0.923 55.741 54.840 -0.036 0.000 0.759 223 L CB -0.572 41.487 42.059 -0.001 0.000 0.903 223 L HN 0.412 nan 8.230 nan 0.000 0.435 224 H N -0.147 118.874 119.070 -0.081 0.000 2.395 224 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 224 H C 1.970 177.217 175.328 -0.135 0.000 1.070 224 H CA 1.823 57.818 56.048 -0.087 0.000 1.356 224 H CB 0.260 29.986 29.762 -0.060 0.000 1.401 224 H HN 0.187 nan 8.280 nan 0.000 0.524 225 T N 2.020 116.561 114.554 -0.021 0.000 2.746 225 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 225 T C 1.820 176.348 174.700 -0.286 0.000 1.039 225 T CA 0.933 62.971 62.100 -0.102 0.000 1.142 225 T CB -0.446 68.395 68.868 -0.044 0.000 0.866 225 T HN 0.166 nan 8.240 nan 0.000 0.444 226 L N 2.400 123.423 121.223 -0.334 0.000 2.834 226 L HA 0.088 4.428 4.340 -0.000 0.000 0.252 226 L C 0.787 177.030 176.870 -1.044 0.000 1.152 226 L CA 0.502 54.985 54.840 -0.595 0.000 0.898 226 L CB -1.415 40.374 42.059 -0.450 0.000 1.078 226 L HN 0.088 nan 8.230 nan 0.000 0.439 227 D N -1.143 118.977 120.400 -0.467 0.000 3.180 227 D HA -0.256 4.384 4.640 -0.000 0.000 0.193 227 D C 1.126 177.186 176.300 -0.401 0.000 1.143 227 D CA 1.503 55.242 54.000 -0.434 0.000 0.750 227 D CB 0.106 40.521 40.800 -0.642 0.000 1.036 227 D HN 0.562 nan 8.370 nan 0.000 0.413 228 T N -1.699 112.630 114.554 -0.375 0.000 3.085 228 T HA 0.196 4.546 4.350 -0.000 0.000 0.241 228 T C 0.881 175.357 174.700 -0.372 0.000 0.988 228 T CA -0.330 61.575 62.100 -0.324 0.000 1.117 228 T CB 0.271 69.003 68.868 -0.226 0.000 0.978 228 T HN 0.034 nan 8.240 nan 0.000 0.454 229 L N 1.289 122.353 121.223 -0.266 0.000 2.439 229 L HA 0.304 4.644 4.340 -0.000 0.000 0.269 229 L C -0.717 176.027 176.870 -0.210 0.000 1.179 229 L CA -0.536 54.220 54.840 -0.140 0.000 0.828 229 L CB 0.439 42.523 42.059 0.042 0.000 1.106 229 L HN 0.322 nan 8.230 nan 0.000 0.467 230 W N 1.139 122.460 121.300 0.036 0.000 2.417 230 W HA 0.549 5.209 4.660 0.000 0.000 0.317 230 W C 0.716 177.240 176.519 0.008 0.000 1.121 230 W CA -0.312 57.046 57.345 0.021 0.000 1.208 230 W CB 1.491 30.952 29.460 0.001 0.000 1.253 230 W HN 0.544 nan 8.180 nan 0.000 0.533 231 G N 2.819 111.764 108.800 0.241 0.000 2.782 231 G HA2 0.602 4.562 3.960 -0.000 0.000 0.201 231 G HA3 0.602 4.562 3.960 -0.000 0.000 0.201 231 G C -2.470 172.462 174.900 0.053 0.000 1.374 231 G CA -1.128 44.025 45.100 0.089 0.000 1.039 231 G HN 0.187 nan 8.290 nan 0.000 0.576 238 D N 0.064 120.452 120.400 -0.020 0.000 2.706 238 D HA -0.172 4.468 4.640 -0.000 0.000 0.230 238 D C 0.306 176.707 176.300 0.169 0.000 1.184 238 D CA 2.107 56.069 54.000 -0.063 0.000 0.628 238 D CB -0.518 40.222 40.800 -0.101 0.000 1.019 238 D HN 0.506 nan 8.370 nan 0.000 0.415 239 S N -0.431 115.489 115.700 0.367 0.000 2.546 239 S HA 0.355 4.825 4.470 -0.000 0.000 0.272 239 S C -0.352 174.482 174.600 0.391 0.000 1.140 239 S CA -0.890 57.539 58.200 0.381 0.000 0.920 239 S CB 1.422 64.734 63.200 0.186 0.000 1.083 239 S HN 0.077 nan 8.310 nan 0.000 0.476 240 R N 2.567 123.143 120.500 0.128 0.000 2.537 240 R HA 0.056 4.396 4.340 -0.000 0.000 0.281 240 R C 0.063 176.382 176.300 0.032 0.000 0.988 240 R CA -0.109 55.893 56.100 -0.163 0.000 1.077 240 R CB -0.293 29.841 30.300 -0.276 0.000 0.932 240 R HN 0.706 nan 8.270 nan 0.000 0.409 241 L N 4.510 125.776 121.223 0.072 0.000 2.565 241 L HA -0.015 4.324 4.340 -0.000 0.000 0.275 241 L C 0.009 177.034 176.870 0.259 0.000 1.137 241 L CA 0.664 55.598 54.840 0.156 0.000 0.915 241 L CB 0.041 42.233 42.059 0.222 0.000 1.232 241 L HN 0.512 nan 8.230 nan 0.000 0.473 242 Q N 4.040 123.909 119.800 0.115 0.000 2.553 242 Q HA 0.418 4.758 4.340 -0.000 0.000 0.293 242 Q C -0.188 175.757 176.000 -0.092 0.000 1.038 242 Q CA -1.114 54.763 55.803 0.122 0.000 0.777 242 Q CB 2.281 31.099 28.738 0.133 0.000 1.487 242 Q HN 0.588 nan 8.270 nan 0.000 0.426 243 L N 1.504 122.696 121.223 -0.052 0.000 3.739 243 L HA -0.257 4.083 4.340 -0.000 0.000 0.442 243 L C -0.075 176.473 176.870 -0.537 0.000 1.241 243 L CA 0.122 54.888 54.840 -0.124 0.000 0.819 243 L CB -1.723 40.249 42.059 -0.145 0.000 1.679 243 L HN 0.657 nan 8.230 nan 0.000 0.889 244 N N 1.313 119.623 118.700 -0.650 0.000 3.303 244 N HA 0.316 5.056 4.740 -0.000 0.000 0.304 244 N C -0.443 174.609 175.510 -0.764 0.000 1.302 244 N CA -0.233 52.107 53.050 -1.183 0.000 1.213 244 N CB -0.081 37.872 38.487 -0.891 0.000 1.481 244 N HN 0.484 nan 8.380 nan 0.000 0.546 245 F N -1.857 117.711 119.950 -0.637 0.000 2.626 245 F HA 0.613 5.140 4.527 -0.000 0.000 0.311 245 F C -0.314 175.533 175.800 0.078 0.000 1.088 245 F CA -1.528 56.394 58.000 -0.131 0.000 0.949 245 F CB 1.465 40.411 39.000 -0.091 0.000 1.322 245 F HN -0.075 nan 8.300 nan 0.000 0.461 246 R N 1.986 122.687 120.500 0.336 0.000 2.486 246 R HA 0.791 5.131 4.340 -0.000 0.000 0.286 246 R C -0.329 176.076 176.300 0.176 0.000 0.999 246 R CA -0.651 55.555 56.100 0.176 0.000 0.993 246 R CB 1.527 31.938 30.300 0.186 0.000 1.084 246 R HN 1.105 nan 8.270 nan 0.000 0.487 247 A N 2.088 124.931 122.820 0.039 0.000 2.466 247 A HA 0.132 4.452 4.320 -0.000 0.000 0.238 247 A C 0.122 177.711 177.584 0.008 0.000 1.074 247 A CA 0.039 52.111 52.037 0.058 0.000 0.774 247 A CB 0.038 19.023 19.000 -0.025 0.000 1.015 247 A HN 0.840 nan 8.150 nan 0.000 0.498 248 T N 1.118 115.669 114.554 -0.006 0.000 2.932 248 T HA 0.367 4.717 4.350 -0.000 0.000 0.312 248 T C -0.114 174.548 174.700 -0.064 0.000 1.071 248 T CA -0.352 61.712 62.100 -0.061 0.000 1.128 248 T CB 0.390 69.220 68.868 -0.064 0.000 0.984 248 T HN 0.602 nan 8.240 nan 0.000 0.549 249 Q N 2.010 121.763 119.800 -0.079 0.000 2.266 249 Q HA 0.424 4.764 4.340 -0.000 0.000 0.261 249 Q C -2.447 173.516 176.000 -0.062 0.000 0.985 249 Q CA -2.477 53.289 55.803 -0.061 0.000 0.873 249 Q CB 1.501 30.214 28.738 -0.042 0.000 1.306 249 Q HN 0.574 nan 8.270 nan 0.000 0.447 250 P HA 0.079 nan 4.420 nan 0.000 0.271 250 P C 0.528 177.814 177.300 -0.024 0.000 1.216 250 P CA -0.038 63.033 63.100 -0.047 0.000 0.776 250 P CB 1.006 32.677 31.700 -0.049 0.000 0.881 251 L N 1.626 122.836 121.223 -0.021 0.000 2.131 251 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 251 L C 0.655 177.593 176.870 0.114 0.000 1.092 251 L CA 0.877 55.731 54.840 0.023 0.000 0.759 251 L CB -0.745 41.304 42.059 -0.017 0.000 0.903 251 L HN 0.489 nan 8.230 nan 0.000 0.435 252 N N 0.415 119.150 118.700 0.058 0.000 2.727 252 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 252 N C 0.888 176.509 175.510 0.185 0.000 1.048 252 N CA 0.997 54.090 53.050 0.071 0.000 0.714 252 N CB -1.268 37.190 38.487 -0.048 0.000 0.959 252 N HN 0.641 nan 8.380 nan 0.000 0.544 253 G N -1.365 107.514 108.800 0.131 0.000 2.254 253 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.225 253 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.225 253 G C 0.236 175.203 174.900 0.113 0.000 1.003 253 G CA 0.249 45.426 45.100 0.128 0.000 0.622 253 G HN 0.523 nan 8.290 nan 0.000 0.507 254 R N 0.136 120.723 120.500 0.146 0.000 2.679 254 R HA 0.435 4.775 4.340 -0.000 0.000 0.268 254 R C -0.162 176.176 176.300 0.062 0.000 1.044 254 R CA 0.217 56.376 56.100 0.098 0.000 1.105 254 R CB 1.062 31.452 30.300 0.151 0.000 0.989 254 R HN 0.107 nan 8.270 nan 0.000 0.447 255 V N 5.379 125.328 119.914 0.058 0.000 2.357 255 V HA 0.273 4.393 4.120 -0.000 0.000 0.284 255 V C 0.363 176.503 176.094 0.077 0.000 1.018 255 V CA -0.633 61.696 62.300 0.048 0.000 0.841 255 V CB 1.435 33.281 31.823 0.039 0.000 0.991 255 V HN 0.586 nan 8.190 nan 0.000 0.437 256 I N 4.228 124.833 120.570 0.060 0.000 2.588 256 I HA 0.217 4.387 4.170 -0.000 0.000 0.283 256 I C 0.646 176.853 176.117 0.150 0.000 1.119 256 I CA 0.131 61.503 61.300 0.120 0.000 1.419 256 I CB 0.594 38.611 38.000 0.028 0.000 1.394 256 I HN 0.624 nan 8.210 nan 0.000 0.562 257 E N 4.226 124.546 120.200 0.201 0.000 2.222 257 E HA 0.690 5.040 4.350 -0.000 0.000 0.272 257 E C -0.817 175.890 176.600 0.179 0.000 0.982 257 E CA -0.870 55.618 56.400 0.146 0.000 0.842 257 E CB 2.010 31.771 29.700 0.102 0.000 1.144 257 E HN 0.686 nan 8.360 nan 0.000 0.397 258 A N 0.886 123.725 122.820 0.033 0.000 2.355 258 A HA 0.315 4.635 4.320 -0.000 0.000 0.317 258 A C 0.407 177.852 177.584 -0.231 0.000 1.094 258 A CA -0.669 51.237 52.037 -0.219 0.000 0.764 258 A CB 1.205 19.902 19.000 -0.506 0.000 1.230 258 A HN 0.625 nan 8.150 nan 0.000 0.448 259 S N 0.663 116.156 115.700 -0.345 0.000 2.603 259 S HA 0.327 4.797 4.470 -0.000 0.000 0.220 259 S C 0.051 174.729 174.600 0.130 0.000 0.967 259 S CA 0.217 58.267 58.200 -0.248 0.000 0.920 259 S CB -0.895 61.792 63.200 -0.855 0.000 0.773 259 S HN 1.180 nan 8.310 nan 0.000 0.529 260 F N -1.514 118.415 119.950 -0.035 0.000 2.599 260 F HA 0.892 5.419 4.527 -0.000 0.000 0.311 260 F C -3.257 172.255 175.800 -0.480 0.000 1.076 260 F CA -3.260 54.636 58.000 -0.173 0.000 0.937 260 F CB -0.184 38.687 39.000 -0.216 0.000 1.282 260 F HN -0.262 nan 8.300 nan 0.000 0.460 261 P HA 0.000 nan 4.420 nan 0.000 0.216 261 P CA 0.000 62.488 63.100 -1.020 0.000 0.800 261 P CB 0.000 31.229 31.700 -0.786 0.000 0.726